ChemSpider 2D Image | UT8578000 | C5H5NS

UT8578000

  • Molecular FormulaC5H5NS
  • Average mass111.165 Da
  • Monoisotopic mass111.014267 Da
  • ChemSpider ID2006071

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

19829-29-9 [RN]
224-926-1 [EINECS]
4(1H)-Pyridinethione [ACD/Index Name] [ACD/IUPAC Name]
4(1H)-Pyridinethione [French] [ACD/Index Name] [ACD/IUPAC Name]
4(1H)-Pyridinthion [German] [ACD/IUPAC Name]
4556-23-4 [RN]
4-Mercaptopyridine
4-pyridinethiol [ACD/Index Name] [ACD/IUPAC Name]
4-Pyridinethiol [French] [ACD/Index Name] [ACD/IUPAC Name]
MFCD00006422 [MDL number]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

148202_ALDRICH [DBID]
AIDS081861 [DBID]
AIDS-081861 [DBID]
BRN 0105392 [DBID]
BRN 0105869 [DBID]
CCRIS 4693 [DBID]
NSC 76036 [DBID]
NSC76036 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 194.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 71.1±19.8 °C
Index of Refraction: 1.598
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 95.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.15
    Log Kow (Exper. database match) =  0.20
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00863  (Modified Grain method)
    Subcooled liquid VP: 0.0165 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.411e+005
       log Kow used: 0.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3858e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (exp database)
  Log Kaw used:  -2.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8485
   Biowin2 (Non-Linear Model)     :   0.9269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9780  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4395
   Biowin6 (MITI Non-Linear Model):   0.2986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7193
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.2 Pa (0.0165 mm Hg)
  Log Koa (Koawin est  ): 3.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  3.56E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-005 
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  2.85E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.6800 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 7.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.01
      Log Koc:  1.080 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (expkow database)

 Volatilization from Water:
    Henry LC:  2.67E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       24.2  hours   (1.008 days)
    Half-Life from Model Lake :      352.4  hours   (14.68 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.408           1.92         1000       
   Water     48.8            360          1000       
   Soil      50.7            720          1000       
   Sediment  0.0906          3.24e+003    0          
     Persistence Time: 291 hr

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